USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -141:sc= 0 (180deg=-0.0102) USER MOD Single : A 10 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.0047) USER MOD Single : A 16 GLN : amide:sc= -0.215 K(o=-0.21,f=-0.85) USER MOD Single : A 19 ASN : amide:sc= -1.61! C(o=-1.6!,f=-1.2!) USER MOD Single : A 20 GLN : amide:sc= -0.492 K(o=-0.49,f=-3.5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00305 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -12! C(o=-12!,f=-9.4!) USER MOD Single : A 39 HIS : no HE2:sc= -6.65! C(o=-6.7!,f=-7.9!) USER MOD Single : A 42 GLN : amide:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 43 MET CE :methyl -157:sc= -0.644 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.877 -11.976 -14.607 1.00 0.00 N ATOM 2 CA GLU A 1 -7.614 -13.002 -13.559 1.00 0.00 C ATOM 3 C GLU A 1 -6.972 -12.335 -12.341 1.00 0.00 C ATOM 4 O GLU A 1 -6.016 -11.595 -12.471 1.00 0.00 O ATOM 5 CB GLU A 1 -6.666 -14.066 -14.115 1.00 0.00 C ATOM 6 CG GLU A 1 -7.457 -15.066 -14.959 1.00 0.00 C ATOM 7 CD GLU A 1 -6.486 -15.985 -15.703 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.321 -16.002 -15.341 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.925 -16.656 -16.623 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.789 -12.174 -15.065 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.906 -11.033 -14.170 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.119 -12.004 -15.318 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.554 -13.469 -13.264 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.891 -13.596 -14.721 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.163 -14.582 -13.298 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.116 -15.655 -14.321 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.091 -14.537 -15.670 1.00 0.00 H new ATOM 18 N PRO A 2 -7.523 -12.621 -11.194 1.00 0.00 N ATOM 19 CA PRO A 2 -6.966 -12.019 -9.962 1.00 0.00 C ATOM 20 C PRO A 2 -5.458 -12.267 -9.892 1.00 0.00 C ATOM 21 O PRO A 2 -5.010 -13.380 -9.698 1.00 0.00 O ATOM 22 CB PRO A 2 -7.678 -12.722 -8.800 1.00 0.00 C ATOM 23 CG PRO A 2 -8.655 -13.752 -9.405 1.00 0.00 C ATOM 24 CD PRO A 2 -8.538 -13.662 -10.933 1.00 0.00 C ATOM 0 HA PRO A 2 -7.118 -10.940 -9.932 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.955 -13.216 -8.151 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.216 -11.999 -8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.412 -14.757 -9.061 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.676 -13.544 -9.086 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.237 -14.619 -11.360 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.495 -13.399 -11.384 1.00 0.00 H new ATOM 32 N VAL A 3 -4.672 -11.239 -10.047 1.00 0.00 N ATOM 33 CA VAL A 3 -3.194 -11.415 -9.992 1.00 0.00 C ATOM 34 C VAL A 3 -2.643 -10.695 -8.760 1.00 0.00 C ATOM 35 O VAL A 3 -1.450 -10.511 -8.617 1.00 0.00 O ATOM 36 CB VAL A 3 -2.562 -10.826 -11.252 1.00 0.00 C ATOM 37 CG1 VAL A 3 -1.038 -10.878 -11.133 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.005 -11.638 -12.472 1.00 0.00 C ATOM 0 H VAL A 3 -4.989 -10.283 -10.210 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.956 -12.477 -9.931 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.882 -9.790 -11.367 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.588 -10.458 -12.032 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.721 -10.300 -10.265 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.717 -11.913 -11.017 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.555 -11.218 -13.371 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.685 -12.674 -12.355 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.091 -11.601 -12.559 1.00 0.00 H new ATOM 48 N ASP A 4 -3.502 -10.286 -7.868 1.00 0.00 N ATOM 49 CA ASP A 4 -3.029 -9.579 -6.645 1.00 0.00 C ATOM 50 C ASP A 4 -3.838 -10.051 -5.440 1.00 0.00 C ATOM 51 O ASP A 4 -5.051 -9.975 -5.436 1.00 0.00 O ATOM 52 CB ASP A 4 -3.208 -8.070 -6.824 1.00 0.00 C ATOM 53 CG ASP A 4 -1.905 -7.355 -6.462 1.00 0.00 C ATOM 54 OD1 ASP A 4 -0.875 -7.740 -6.991 1.00 0.00 O ATOM 55 OD2 ASP A 4 -1.959 -6.436 -5.662 1.00 0.00 O ATOM 0 H ASP A 4 -4.512 -10.411 -7.933 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.974 -9.800 -6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.484 -7.846 -7.854 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.020 -7.712 -6.191 1.00 0.00 H new ATOM 60 N PRO A 5 -3.130 -10.522 -4.450 1.00 0.00 N ATOM 61 CA PRO A 5 -3.825 -10.998 -3.237 1.00 0.00 C ATOM 62 C PRO A 5 -4.943 -10.021 -2.867 1.00 0.00 C ATOM 63 O PRO A 5 -5.965 -10.401 -2.331 1.00 0.00 O ATOM 64 CB PRO A 5 -2.757 -11.040 -2.140 1.00 0.00 C ATOM 65 CG PRO A 5 -1.427 -10.570 -2.761 1.00 0.00 C ATOM 66 CD PRO A 5 -1.695 -10.240 -4.234 1.00 0.00 C ATOM 0 HA PRO A 5 -4.283 -11.976 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.039 -10.396 -1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.657 -12.050 -1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.047 -9.694 -2.235 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.668 -11.348 -2.675 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.464 -9.197 -4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.073 -10.848 -4.891 1.00 0.00 H new ATOM 74 N CYS A 6 -4.755 -8.764 -3.163 1.00 0.00 N ATOM 75 CA CYS A 6 -5.804 -7.759 -2.848 1.00 0.00 C ATOM 76 C CYS A 6 -6.072 -6.918 -4.096 1.00 0.00 C ATOM 77 O CYS A 6 -5.861 -5.722 -4.102 1.00 0.00 O ATOM 78 CB CYS A 6 -5.325 -6.854 -1.709 1.00 0.00 C ATOM 79 SG CYS A 6 -6.693 -6.563 -0.556 1.00 0.00 S ATOM 0 H CYS A 6 -3.918 -8.391 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.719 -8.264 -2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.488 -7.319 -1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.965 -5.907 -2.110 1.00 0.00 H new ATOM 84 N PHE A 7 -6.528 -7.545 -5.155 1.00 0.00 N ATOM 85 CA PHE A 7 -6.812 -6.800 -6.418 1.00 0.00 C ATOM 86 C PHE A 7 -7.379 -5.421 -6.085 1.00 0.00 C ATOM 87 O PHE A 7 -6.856 -4.407 -6.502 1.00 0.00 O ATOM 88 CB PHE A 7 -7.830 -7.580 -7.253 1.00 0.00 C ATOM 89 CG PHE A 7 -7.844 -7.040 -8.663 1.00 0.00 C ATOM 90 CD1 PHE A 7 -8.516 -5.845 -8.947 1.00 0.00 C ATOM 91 CD2 PHE A 7 -7.185 -7.734 -9.685 1.00 0.00 C ATOM 92 CE1 PHE A 7 -8.529 -5.343 -10.253 1.00 0.00 C ATOM 93 CE2 PHE A 7 -7.199 -7.232 -10.992 1.00 0.00 C ATOM 94 CZ PHE A 7 -7.871 -6.037 -11.276 1.00 0.00 C ATOM 0 H PHE A 7 -6.716 -8.547 -5.196 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.888 -6.684 -6.984 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.575 -8.640 -7.261 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.822 -7.494 -6.810 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.024 -5.311 -8.158 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.666 -8.656 -9.465 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -9.046 -4.421 -10.472 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.691 -7.767 -11.781 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.882 -5.650 -12.284 1.00 0.00 H new ATOM 104 N ARG A 8 -8.435 -5.370 -5.322 1.00 0.00 N ATOM 105 CA ARG A 8 -9.011 -4.050 -4.955 1.00 0.00 C ATOM 106 C ARG A 8 -7.898 -3.198 -4.345 1.00 0.00 C ATOM 107 O ARG A 8 -7.496 -3.404 -3.217 1.00 0.00 O ATOM 108 CB ARG A 8 -10.137 -4.242 -3.935 1.00 0.00 C ATOM 109 CG ARG A 8 -9.797 -5.408 -3.005 1.00 0.00 C ATOM 110 CD ARG A 8 -10.630 -6.634 -3.393 1.00 0.00 C ATOM 111 NE ARG A 8 -12.074 -6.364 -3.134 1.00 0.00 N ATOM 112 CZ ARG A 8 -12.433 -5.659 -2.095 1.00 0.00 C ATOM 113 NH1 ARG A 8 -12.360 -6.176 -0.900 1.00 0.00 N ATOM 114 NH2 ARG A 8 -12.866 -4.438 -2.254 1.00 0.00 N ATOM 0 H ARG A 8 -8.921 -6.181 -4.939 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.421 -3.558 -5.837 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.275 -3.330 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.078 -4.437 -4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.734 -5.642 -3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.998 -5.132 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.478 -6.871 -4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.304 -7.503 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.782 -6.731 -3.770 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.023 -7.131 -0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.640 -5.626 -0.088 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.924 -4.035 -3.189 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.147 -3.887 -1.443 1.00 0.00 H new ATOM 128 N ALA A 9 -7.382 -2.261 -5.092 1.00 0.00 N ATOM 129 CA ALA A 9 -6.276 -1.408 -4.573 1.00 0.00 C ATOM 130 C ALA A 9 -4.960 -2.181 -4.689 1.00 0.00 C ATOM 131 O ALA A 9 -4.509 -2.799 -3.747 1.00 0.00 O ATOM 132 CB ALA A 9 -6.538 -1.049 -3.109 1.00 0.00 C ATOM 0 H ALA A 9 -7.680 -2.049 -6.044 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.217 -0.488 -5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.725 -0.425 -2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.479 -0.504 -3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.597 -1.961 -2.516 1.00 0.00 H new ATOM 138 N ASN A 10 -4.358 -2.155 -5.851 1.00 0.00 N ATOM 139 CA ASN A 10 -3.076 -2.887 -6.074 1.00 0.00 C ATOM 140 C ASN A 10 -2.209 -2.841 -4.817 1.00 0.00 C ATOM 141 O ASN A 10 -1.438 -1.924 -4.612 1.00 0.00 O ATOM 142 CB ASN A 10 -2.320 -2.235 -7.233 1.00 0.00 C ATOM 143 CG ASN A 10 -2.791 -2.843 -8.555 1.00 0.00 C ATOM 144 OD1 ASN A 10 -2.983 -4.039 -8.653 1.00 0.00 O ATOM 145 ND2 ASN A 10 -2.987 -2.066 -9.585 1.00 0.00 N ATOM 0 H ASN A 10 -4.706 -1.650 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.299 -3.928 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.492 -1.159 -7.234 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.247 -2.386 -7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.301 -2.463 -10.471 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.826 -1.062 -9.504 1.00 0.00 H new ATOM 152 N CYS A 11 -2.329 -3.828 -3.979 1.00 0.00 N ATOM 153 CA CYS A 11 -1.512 -3.856 -2.733 1.00 0.00 C ATOM 154 C CYS A 11 -0.245 -4.680 -2.981 1.00 0.00 C ATOM 155 O CYS A 11 -0.237 -5.590 -3.786 1.00 0.00 O ATOM 156 CB CYS A 11 -2.334 -4.489 -1.607 1.00 0.00 C ATOM 157 SG CYS A 11 -1.506 -4.244 -0.015 1.00 0.00 S ATOM 0 H CYS A 11 -2.959 -4.621 -4.101 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.232 -2.842 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.329 -4.045 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.465 -5.554 -1.797 1.00 0.00 H new ATOM 162 N GLU A 12 0.830 -4.365 -2.309 1.00 0.00 N ATOM 163 CA GLU A 12 2.093 -5.131 -2.529 1.00 0.00 C ATOM 164 C GLU A 12 2.479 -5.897 -1.261 1.00 0.00 C ATOM 165 O GLU A 12 3.632 -6.214 -1.047 1.00 0.00 O ATOM 166 CB GLU A 12 3.216 -4.162 -2.902 1.00 0.00 C ATOM 167 CG GLU A 12 4.490 -4.951 -3.206 1.00 0.00 C ATOM 168 CD GLU A 12 4.885 -4.739 -4.668 1.00 0.00 C ATOM 169 OE1 GLU A 12 4.014 -4.838 -5.517 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.051 -4.481 -4.916 1.00 0.00 O ATOM 0 H GLU A 12 0.889 -3.615 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 12 1.938 -5.845 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.926 -3.570 -3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.394 -3.463 -2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.297 -4.626 -2.549 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.329 -6.011 -3.012 1.00 0.00 H new ATOM 177 N TYR A 13 1.526 -6.205 -0.423 1.00 0.00 N ATOM 178 CA TYR A 13 1.836 -6.961 0.828 1.00 0.00 C ATOM 179 C TYR A 13 0.580 -7.023 1.697 1.00 0.00 C ATOM 180 O TYR A 13 -0.204 -7.947 1.606 1.00 0.00 O ATOM 181 CB TYR A 13 2.958 -6.260 1.601 1.00 0.00 C ATOM 182 CG TYR A 13 3.197 -6.983 2.908 1.00 0.00 C ATOM 183 CD1 TYR A 13 3.998 -8.132 2.932 1.00 0.00 C ATOM 184 CD2 TYR A 13 2.621 -6.509 4.095 1.00 0.00 C ATOM 185 CE1 TYR A 13 4.224 -8.805 4.138 1.00 0.00 C ATOM 186 CE2 TYR A 13 2.846 -7.183 5.300 1.00 0.00 C ATOM 187 CZ TYR A 13 3.647 -8.331 5.323 1.00 0.00 C ATOM 188 OH TYR A 13 3.869 -8.995 6.511 1.00 0.00 O ATOM 0 H TYR A 13 0.543 -5.965 -0.550 1.00 0.00 H new ATOM 0 HA TYR A 13 2.160 -7.969 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.872 -6.249 1.007 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.689 -5.221 1.792 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.442 -8.499 2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.003 -5.623 4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.843 -9.690 4.155 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.401 -6.817 6.214 1.00 0.00 H new ATOM 0 HH TYR A 13 3.398 -8.534 7.236 1.00 0.00 H new ATOM 198 N GLN A 14 0.377 -6.042 2.531 1.00 0.00 N ATOM 199 CA GLN A 14 -0.834 -6.040 3.397 1.00 0.00 C ATOM 200 C GLN A 14 -1.767 -4.925 2.939 1.00 0.00 C ATOM 201 O GLN A 14 -1.485 -3.755 3.107 1.00 0.00 O ATOM 202 CB GLN A 14 -0.428 -5.808 4.854 1.00 0.00 C ATOM 203 CG GLN A 14 -1.608 -6.142 5.771 1.00 0.00 C ATOM 204 CD GLN A 14 -1.087 -6.762 7.069 1.00 0.00 C ATOM 205 OE1 GLN A 14 -1.714 -7.638 7.632 1.00 0.00 O ATOM 206 NE2 GLN A 14 0.043 -6.344 7.571 1.00 0.00 N ATOM 0 H GLN A 14 0.998 -5.241 2.650 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.343 -7.001 3.321 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.431 -6.430 5.107 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.124 -4.771 4.998 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.179 -5.240 5.990 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.286 -6.834 5.271 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.570 -5.609 7.099 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.399 -6.752 8.435 1.00 0.00 H new ATOM 215 N CYS A 15 -2.873 -5.277 2.351 1.00 0.00 N ATOM 216 CA CYS A 15 -3.819 -4.238 1.871 1.00 0.00 C ATOM 217 C CYS A 15 -4.807 -3.884 2.984 1.00 0.00 C ATOM 218 O CYS A 15 -5.436 -4.743 3.568 1.00 0.00 O ATOM 219 CB CYS A 15 -4.576 -4.771 0.651 1.00 0.00 C ATOM 220 SG CYS A 15 -5.790 -6.013 1.166 1.00 0.00 S ATOM 0 H CYS A 15 -3.162 -6.240 2.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.266 -3.341 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.078 -3.951 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.875 -5.209 -0.059 1.00 0.00 H new ATOM 225 N GLN A 16 -4.952 -2.622 3.274 1.00 0.00 N ATOM 226 CA GLN A 16 -5.904 -2.207 4.341 1.00 0.00 C ATOM 227 C GLN A 16 -7.023 -1.375 3.712 1.00 0.00 C ATOM 228 O GLN A 16 -7.245 -0.243 4.093 1.00 0.00 O ATOM 229 CB GLN A 16 -5.166 -1.366 5.386 1.00 0.00 C ATOM 230 CG GLN A 16 -5.806 -1.578 6.759 1.00 0.00 C ATOM 231 CD GLN A 16 -4.720 -1.566 7.836 1.00 0.00 C ATOM 232 OE1 GLN A 16 -3.678 -2.168 7.670 1.00 0.00 O ATOM 233 NE2 GLN A 16 -4.920 -0.902 8.941 1.00 0.00 N ATOM 0 H GLN A 16 -4.452 -1.859 2.818 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.326 -3.089 4.823 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.113 -1.647 5.417 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.206 -0.311 5.114 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.537 -0.794 6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.343 -2.527 6.779 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.795 -0.396 9.081 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.202 -0.888 9.665 1.00 0.00 H new ATOM 242 N PRO A 17 -7.687 -1.969 2.756 1.00 0.00 N ATOM 243 CA PRO A 17 -8.780 -1.239 2.081 1.00 0.00 C ATOM 244 C PRO A 17 -9.605 -0.446 3.095 1.00 0.00 C ATOM 245 O PRO A 17 -9.596 -0.723 4.278 1.00 0.00 O ATOM 246 CB PRO A 17 -9.650 -2.312 1.416 1.00 0.00 C ATOM 247 CG PRO A 17 -9.035 -3.685 1.753 1.00 0.00 C ATOM 248 CD PRO A 17 -7.759 -3.434 2.566 1.00 0.00 C ATOM 0 HA PRO A 17 -8.391 -0.525 1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.676 -2.252 1.779 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.685 -2.162 0.337 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.739 -4.291 2.323 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.806 -4.236 0.841 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -7.797 -3.952 3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.880 -3.804 2.039 1.00 0.00 H new ATOM 256 N LEU A 18 -10.319 0.537 2.629 1.00 0.00 N ATOM 257 CA LEU A 18 -11.156 1.361 3.543 1.00 0.00 C ATOM 258 C LEU A 18 -10.264 2.058 4.565 1.00 0.00 C ATOM 259 O LEU A 18 -10.220 1.696 5.725 1.00 0.00 O ATOM 260 CB LEU A 18 -12.150 0.468 4.270 1.00 0.00 C ATOM 261 CG LEU A 18 -13.091 -0.186 3.256 1.00 0.00 C ATOM 262 CD1 LEU A 18 -12.618 -1.610 2.961 1.00 0.00 C ATOM 263 CD2 LEU A 18 -14.508 -0.230 3.830 1.00 0.00 C ATOM 0 H LEU A 18 -10.360 0.808 1.646 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.695 2.108 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.620 -0.298 4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.724 1.054 4.988 1.00 0.00 H new ATOM 0 HG LEU A 18 -13.089 0.395 2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -13.289 -2.074 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.608 -1.580 2.551 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.618 -2.192 3.883 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.179 -0.696 3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.509 -0.810 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -14.848 0.784 4.039 1.00 0.00 H new ATOM 275 N ASN A 19 -9.557 3.057 4.139 1.00 0.00 N ATOM 276 CA ASN A 19 -8.660 3.798 5.069 1.00 0.00 C ATOM 277 C ASN A 19 -9.316 5.130 5.458 1.00 0.00 C ATOM 278 O ASN A 19 -8.717 5.968 6.103 1.00 0.00 O ATOM 279 CB ASN A 19 -7.313 4.041 4.370 1.00 0.00 C ATOM 280 CG ASN A 19 -6.557 5.185 5.048 1.00 0.00 C ATOM 281 OD1 ASN A 19 -5.860 4.978 6.022 1.00 0.00 O ATOM 282 ND2 ASN A 19 -6.667 6.394 4.569 1.00 0.00 N ATOM 0 H ASN A 19 -9.559 3.399 3.178 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.492 3.218 5.976 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.712 3.132 4.399 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.479 4.279 3.319 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.168 7.165 5.012 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.252 6.567 3.752 1.00 0.00 H new ATOM 289 N GLN A 20 -10.549 5.314 5.076 1.00 0.00 N ATOM 290 CA GLN A 20 -11.274 6.577 5.412 1.00 0.00 C ATOM 291 C GLN A 20 -12.410 6.774 4.407 1.00 0.00 C ATOM 292 O GLN A 20 -13.523 6.331 4.614 1.00 0.00 O ATOM 293 CB GLN A 20 -10.317 7.769 5.327 1.00 0.00 C ATOM 294 CG GLN A 20 -9.929 8.216 6.738 1.00 0.00 C ATOM 295 CD GLN A 20 -10.051 9.738 6.844 1.00 0.00 C ATOM 296 OE1 GLN A 20 -10.659 10.371 6.004 1.00 0.00 O ATOM 297 NE2 GLN A 20 -9.492 10.356 7.849 1.00 0.00 N ATOM 0 H GLN A 20 -11.093 4.638 4.540 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.671 6.510 6.425 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.425 7.493 4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.791 8.592 4.791 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.575 7.737 7.473 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.908 7.906 6.961 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.982 9.825 8.554 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.566 11.370 7.929 1.00 0.00 H new ATOM 306 N THR A 21 -12.130 7.427 3.313 1.00 0.00 N ATOM 307 CA THR A 21 -13.180 7.647 2.280 1.00 0.00 C ATOM 308 C THR A 21 -12.759 6.938 0.993 1.00 0.00 C ATOM 309 O THR A 21 -13.174 7.294 -0.092 1.00 0.00 O ATOM 310 CB THR A 21 -13.329 9.148 2.014 1.00 0.00 C ATOM 311 OG1 THR A 21 -12.113 9.806 2.338 1.00 0.00 O ATOM 312 CG2 THR A 21 -14.462 9.711 2.873 1.00 0.00 C ATOM 0 H THR A 21 -11.215 7.819 3.090 1.00 0.00 H new ATOM 0 HA THR A 21 -14.133 7.249 2.628 1.00 0.00 H new ATOM 0 HB THR A 21 -13.561 9.310 0.961 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.205 10.767 2.167 1.00 0.00 H new ATOM 0 HG21 THR A 21 -14.567 10.779 2.683 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.394 9.205 2.623 1.00 0.00 H new ATOM 0 HG23 THR A 21 -14.234 9.551 3.927 1.00 0.00 H new ATOM 320 N SER A 22 -11.928 5.940 1.112 1.00 0.00 N ATOM 321 CA SER A 22 -11.461 5.201 -0.094 1.00 0.00 C ATOM 322 C SER A 22 -10.766 3.911 0.349 1.00 0.00 C ATOM 323 O SER A 22 -11.175 3.271 1.297 1.00 0.00 O ATOM 324 CB SER A 22 -10.477 6.079 -0.869 1.00 0.00 C ATOM 325 OG SER A 22 -10.590 5.795 -2.258 1.00 0.00 O ATOM 0 H SER A 22 -11.550 5.603 1.998 1.00 0.00 H new ATOM 0 HA SER A 22 -12.308 4.955 -0.734 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.687 7.132 -0.683 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.458 5.892 -0.529 1.00 0.00 H new ATOM 0 HG SER A 22 -9.962 6.357 -2.759 1.00 0.00 H new ATOM 331 N TYR A 23 -9.712 3.530 -0.318 1.00 0.00 N ATOM 332 CA TYR A 23 -8.990 2.299 0.071 1.00 0.00 C ATOM 333 C TYR A 23 -7.500 2.579 0.026 1.00 0.00 C ATOM 334 O TYR A 23 -7.028 3.412 -0.724 1.00 0.00 O ATOM 335 CB TYR A 23 -9.341 1.156 -0.884 1.00 0.00 C ATOM 336 CG TYR A 23 -9.306 1.658 -2.307 1.00 0.00 C ATOM 337 CD1 TYR A 23 -8.079 1.843 -2.955 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.501 1.940 -2.978 1.00 0.00 C ATOM 339 CE1 TYR A 23 -8.048 2.309 -4.275 1.00 0.00 C ATOM 340 CE2 TYR A 23 -10.471 2.405 -4.298 1.00 0.00 C ATOM 341 CZ TYR A 23 -9.244 2.590 -4.947 1.00 0.00 C ATOM 342 OH TYR A 23 -9.214 3.050 -6.248 1.00 0.00 O ATOM 0 H TYR A 23 -9.322 4.025 -1.120 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.281 2.002 1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.635 0.335 -0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.331 0.764 -0.650 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.156 1.626 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.447 1.799 -2.477 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.101 2.452 -4.775 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.394 2.621 -4.816 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.130 3.194 -6.565 1.00 0.00 H new ATOM 352 N LEU A 24 -6.767 1.918 0.857 1.00 0.00 N ATOM 353 CA LEU A 24 -5.302 2.166 0.910 1.00 0.00 C ATOM 354 C LEU A 24 -4.547 0.884 1.281 1.00 0.00 C ATOM 355 O LEU A 24 -5.047 0.034 1.991 1.00 0.00 O ATOM 356 CB LEU A 24 -5.061 3.235 1.976 1.00 0.00 C ATOM 357 CG LEU A 24 -3.688 3.886 1.787 1.00 0.00 C ATOM 358 CD1 LEU A 24 -2.591 2.911 2.212 1.00 0.00 C ATOM 359 CD2 LEU A 24 -3.491 4.266 0.317 1.00 0.00 C ATOM 0 H LEU A 24 -7.113 1.213 1.507 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.940 2.494 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.840 3.995 1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.124 2.788 2.968 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.633 4.784 2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.616 3.379 2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.724 2.649 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.649 2.009 1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.512 4.729 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.553 3.371 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.267 4.970 0.016 1.00 0.00 H new ATOM 371 N CYS A 25 -3.333 0.751 0.807 1.00 0.00 N ATOM 372 CA CYS A 25 -2.519 -0.457 1.128 1.00 0.00 C ATOM 373 C CYS A 25 -1.142 -0.002 1.632 1.00 0.00 C ATOM 374 O CYS A 25 -0.657 1.052 1.272 1.00 0.00 O ATOM 375 CB CYS A 25 -2.369 -1.323 -0.139 1.00 0.00 C ATOM 376 SG CYS A 25 -0.856 -2.330 -0.059 1.00 0.00 S ATOM 0 H CYS A 25 -2.870 1.434 0.207 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.008 -1.051 1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.238 -1.972 -0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.339 -0.683 -1.021 1.00 0.00 H new ATOM 381 N VAL A 26 -0.509 -0.787 2.460 1.00 0.00 N ATOM 382 CA VAL A 26 0.832 -0.391 2.981 1.00 0.00 C ATOM 383 C VAL A 26 1.918 -1.205 2.272 1.00 0.00 C ATOM 384 O VAL A 26 1.747 -1.643 1.151 1.00 0.00 O ATOM 385 CB VAL A 26 0.907 -0.651 4.493 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.689 0.481 5.163 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.504 -0.706 5.085 1.00 0.00 C ATOM 0 H VAL A 26 -0.860 -1.683 2.798 1.00 0.00 H new ATOM 0 HA VAL A 26 0.987 0.671 2.792 1.00 0.00 H new ATOM 0 HB VAL A 26 1.408 -1.603 4.667 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.744 0.300 6.236 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.697 0.521 4.750 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.184 1.430 4.981 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.442 -0.891 6.157 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.010 0.243 4.909 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.067 -1.510 4.610 1.00 0.00 H new ATOM 397 N CYS A 27 3.034 -1.408 2.917 1.00 0.00 N ATOM 398 CA CYS A 27 4.132 -2.187 2.284 1.00 0.00 C ATOM 399 C CYS A 27 4.308 -3.512 3.032 1.00 0.00 C ATOM 400 O CYS A 27 3.347 -4.129 3.448 1.00 0.00 O ATOM 401 CB CYS A 27 5.429 -1.380 2.357 1.00 0.00 C ATOM 402 SG CYS A 27 5.179 0.239 1.592 1.00 0.00 S ATOM 0 H CYS A 27 3.232 -1.066 3.858 1.00 0.00 H new ATOM 0 HA CYS A 27 3.888 -2.389 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.736 -1.259 3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.231 -1.914 1.848 1.00 0.00 H new ATOM 407 N ALA A 28 5.525 -3.954 3.213 1.00 0.00 N ATOM 408 CA ALA A 28 5.750 -5.233 3.936 1.00 0.00 C ATOM 409 C ALA A 28 6.434 -4.936 5.272 1.00 0.00 C ATOM 410 O ALA A 28 6.116 -3.972 5.939 1.00 0.00 O ATOM 411 CB ALA A 28 6.639 -6.143 3.084 1.00 0.00 C ATOM 0 H ALA A 28 6.370 -3.483 2.890 1.00 0.00 H new ATOM 0 HA ALA A 28 4.799 -5.733 4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.807 -7.083 3.610 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.148 -6.343 2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.595 -5.652 2.903 1.00 0.00 H new ATOM 417 N GLU A 29 7.374 -5.747 5.667 1.00 0.00 N ATOM 418 CA GLU A 29 8.076 -5.499 6.954 1.00 0.00 C ATOM 419 C GLU A 29 8.809 -4.162 6.872 1.00 0.00 C ATOM 420 O GLU A 29 9.205 -3.596 7.871 1.00 0.00 O ATOM 421 CB GLU A 29 9.087 -6.617 7.202 1.00 0.00 C ATOM 422 CG GLU A 29 9.344 -6.748 8.704 1.00 0.00 C ATOM 423 CD GLU A 29 8.065 -7.218 9.401 1.00 0.00 C ATOM 424 OE1 GLU A 29 7.057 -7.339 8.726 1.00 0.00 O ATOM 425 OE2 GLU A 29 8.117 -7.448 10.598 1.00 0.00 O ATOM 0 H GLU A 29 7.686 -6.571 5.153 1.00 0.00 H new ATOM 0 HA GLU A 29 7.354 -5.474 7.770 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.709 -7.559 6.803 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.019 -6.401 6.680 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.151 -7.457 8.885 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.663 -5.790 9.114 1.00 0.00 H new ATOM 432 N GLY A 30 8.992 -3.656 5.686 1.00 0.00 N ATOM 433 CA GLY A 30 9.701 -2.357 5.534 1.00 0.00 C ATOM 434 C GLY A 30 9.370 -1.750 4.170 1.00 0.00 C ATOM 435 O GLY A 30 8.285 -1.249 3.948 1.00 0.00 O ATOM 0 H GLY A 30 8.681 -4.086 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.404 -1.674 6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.777 -2.505 5.626 1.00 0.00 H new ATOM 439 N PHE A 31 10.297 -1.792 3.254 1.00 0.00 N ATOM 440 CA PHE A 31 10.041 -1.222 1.905 1.00 0.00 C ATOM 441 C PHE A 31 9.749 0.275 2.024 1.00 0.00 C ATOM 442 O PHE A 31 8.944 0.701 2.829 1.00 0.00 O ATOM 443 CB PHE A 31 8.843 -1.933 1.276 1.00 0.00 C ATOM 444 CG PHE A 31 9.272 -3.290 0.776 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.557 -4.314 1.687 1.00 0.00 C ATOM 446 CD2 PHE A 31 9.384 -3.523 -0.599 1.00 0.00 C ATOM 447 CE1 PHE A 31 9.954 -5.573 1.221 1.00 0.00 C ATOM 448 CE2 PHE A 31 9.781 -4.781 -1.065 1.00 0.00 C ATOM 449 CZ PHE A 31 10.065 -5.807 -0.155 1.00 0.00 C ATOM 0 H PHE A 31 11.224 -2.198 3.384 1.00 0.00 H new ATOM 0 HA PHE A 31 10.920 -1.364 1.277 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.043 -2.039 2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.445 -1.339 0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.471 -4.133 2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.164 -2.732 -1.301 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.175 -6.364 1.923 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.868 -4.961 -2.126 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.370 -6.779 -0.515 1.00 0.00 H new ATOM 459 N ALA A 32 10.400 1.075 1.225 1.00 0.00 N ATOM 460 CA ALA A 32 10.169 2.546 1.285 1.00 0.00 C ATOM 461 C ALA A 32 8.850 2.879 0.584 1.00 0.00 C ATOM 462 O ALA A 32 8.687 2.612 -0.590 1.00 0.00 O ATOM 463 CB ALA A 32 11.316 3.270 0.579 1.00 0.00 C ATOM 0 H ALA A 32 11.084 0.772 0.531 1.00 0.00 H new ATOM 0 HA ALA A 32 10.122 2.867 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.148 4.346 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.257 3.029 1.073 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.361 2.951 -0.462 1.00 0.00 H new ATOM 469 N PRO A 33 7.947 3.453 1.331 1.00 0.00 N ATOM 470 CA PRO A 33 6.642 3.805 0.729 1.00 0.00 C ATOM 471 C PRO A 33 6.811 4.939 -0.282 1.00 0.00 C ATOM 472 O PRO A 33 7.284 6.011 0.042 1.00 0.00 O ATOM 473 CB PRO A 33 5.753 4.250 1.896 1.00 0.00 C ATOM 474 CG PRO A 33 6.579 4.111 3.192 1.00 0.00 C ATOM 475 CD PRO A 33 7.978 3.617 2.800 1.00 0.00 C ATOM 0 HA PRO A 33 6.205 2.963 0.192 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.428 5.281 1.758 1.00 0.00 H new ATOM 0 HB3 PRO A 33 4.854 3.636 1.948 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.642 5.068 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.103 3.409 3.876 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.744 4.333 3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.213 2.674 3.294 1.00 0.00 H new ATOM 483 N ILE A 34 6.422 4.702 -1.506 1.00 0.00 N ATOM 484 CA ILE A 34 6.548 5.753 -2.557 1.00 0.00 C ATOM 485 C ILE A 34 6.171 7.118 -1.970 1.00 0.00 C ATOM 486 O ILE A 34 5.491 7.195 -0.966 1.00 0.00 O ATOM 487 CB ILE A 34 5.610 5.421 -3.719 1.00 0.00 C ATOM 488 CG1 ILE A 34 5.920 4.014 -4.240 1.00 0.00 C ATOM 489 CG2 ILE A 34 5.813 6.436 -4.842 1.00 0.00 C ATOM 490 CD1 ILE A 34 5.070 3.723 -5.480 1.00 0.00 C ATOM 0 H ILE A 34 6.020 3.820 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 34 7.577 5.787 -2.915 1.00 0.00 H new ATOM 0 HB ILE A 34 4.577 5.461 -3.375 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.979 3.932 -4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.715 3.275 -3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.145 6.200 -5.671 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.593 7.437 -4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.846 6.396 -5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.293 2.721 -5.847 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.013 3.787 -5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.297 4.453 -6.257 1.00 0.00 H new ATOM 502 N PRO A 35 6.635 8.152 -2.620 1.00 0.00 N ATOM 503 CA PRO A 35 6.326 9.511 -2.122 1.00 0.00 C ATOM 504 C PRO A 35 5.009 10.018 -2.720 1.00 0.00 C ATOM 505 O PRO A 35 4.794 11.207 -2.845 1.00 0.00 O ATOM 506 CB PRO A 35 7.493 10.394 -2.579 1.00 0.00 C ATOM 507 CG PRO A 35 8.495 9.492 -3.330 1.00 0.00 C ATOM 508 CD PRO A 35 7.919 8.070 -3.346 1.00 0.00 C ATOM 0 HA PRO A 35 6.209 9.523 -1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.137 11.194 -3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.972 10.868 -1.723 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.649 9.854 -4.347 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.467 9.506 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.770 7.719 -4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.598 7.367 -2.863 1.00 0.00 H new ATOM 516 N HIS A 36 4.124 9.130 -3.083 1.00 0.00 N ATOM 517 CA HIS A 36 2.824 9.575 -3.663 1.00 0.00 C ATOM 518 C HIS A 36 1.842 8.400 -3.701 1.00 0.00 C ATOM 519 O HIS A 36 0.651 8.573 -3.535 1.00 0.00 O ATOM 520 CB HIS A 36 3.034 10.110 -5.083 1.00 0.00 C ATOM 521 CG HIS A 36 4.192 9.404 -5.734 1.00 0.00 C ATOM 522 ND1 HIS A 36 4.016 8.472 -6.745 1.00 0.00 N ATOM 523 CD2 HIS A 36 5.547 9.494 -5.540 1.00 0.00 C ATOM 524 CE1 HIS A 36 5.235 8.044 -7.119 1.00 0.00 C ATOM 525 NE2 HIS A 36 6.205 8.635 -6.415 1.00 0.00 N ATOM 0 H HIS A 36 4.243 8.120 -3.004 1.00 0.00 H new ATOM 0 HA HIS A 36 2.416 10.370 -3.038 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.130 9.963 -5.673 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.223 11.183 -5.052 1.00 0.00 H new ATOM 0 HD2 HIS A 36 6.030 10.135 -4.817 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.409 7.312 -7.894 1.00 0.00 H new ATOM 0 HE2 HIS A 36 7.211 8.488 -6.501 1.00 0.00 H new ATOM 533 N GLU A 37 2.326 7.208 -3.920 1.00 0.00 N ATOM 534 CA GLU A 37 1.410 6.034 -3.971 1.00 0.00 C ATOM 535 C GLU A 37 1.680 5.115 -2.774 1.00 0.00 C ATOM 536 O GLU A 37 2.693 4.448 -2.721 1.00 0.00 O ATOM 537 CB GLU A 37 1.645 5.261 -5.270 1.00 0.00 C ATOM 538 CG GLU A 37 1.051 6.041 -6.444 1.00 0.00 C ATOM 539 CD GLU A 37 -0.051 5.212 -7.104 1.00 0.00 C ATOM 540 OE1 GLU A 37 -1.054 4.971 -6.454 1.00 0.00 O ATOM 541 OE2 GLU A 37 0.128 4.829 -8.249 1.00 0.00 O ATOM 0 H GLU A 37 3.313 6.997 -4.065 1.00 0.00 H new ATOM 0 HA GLU A 37 0.377 6.380 -3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.713 5.107 -5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.186 4.274 -5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.646 6.991 -6.095 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.830 6.274 -7.170 1.00 0.00 H new ATOM 548 N PRO A 38 0.753 5.111 -1.851 1.00 0.00 N ATOM 549 CA PRO A 38 0.930 4.249 -0.660 1.00 0.00 C ATOM 550 C PRO A 38 0.232 2.903 -0.881 1.00 0.00 C ATOM 551 O PRO A 38 -0.866 2.679 -0.413 1.00 0.00 O ATOM 552 CB PRO A 38 0.274 5.007 0.501 1.00 0.00 C ATOM 553 CG PRO A 38 -0.306 6.320 -0.066 1.00 0.00 C ATOM 554 CD PRO A 38 0.014 6.360 -1.567 1.00 0.00 C ATOM 0 HA PRO A 38 1.981 4.042 -0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.514 4.405 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.005 5.217 1.282 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.383 6.365 0.097 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.129 7.181 0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.898 6.419 -2.161 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.614 7.235 -1.816 1.00 0.00 H new ATOM 562 N HIS A 39 0.861 2.007 -1.591 1.00 0.00 N ATOM 563 CA HIS A 39 0.238 0.676 -1.845 1.00 0.00 C ATOM 564 C HIS A 39 1.139 -0.142 -2.775 1.00 0.00 C ATOM 565 O HIS A 39 0.671 -0.932 -3.571 1.00 0.00 O ATOM 566 CB HIS A 39 -1.126 0.866 -2.513 1.00 0.00 C ATOM 567 CG HIS A 39 -0.939 1.535 -3.847 1.00 0.00 C ATOM 568 ND1 HIS A 39 -1.996 1.765 -4.714 1.00 0.00 N ATOM 569 CD2 HIS A 39 0.177 2.026 -4.477 1.00 0.00 C ATOM 570 CE1 HIS A 39 -1.498 2.370 -5.807 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.178 2.554 -5.715 1.00 0.00 N ATOM 0 H HIS A 39 1.783 2.139 -2.008 1.00 0.00 H new ATOM 0 HA HIS A 39 0.113 0.152 -0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.617 -0.098 -2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.773 1.471 -1.878 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.973 1.520 -4.552 1.00 0.00 H new ATOM 0 HD2 HIS A 39 1.179 2.006 -4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.093 2.671 -6.656 1.00 0.00 H new ATOM 579 N ARG A 40 2.427 0.041 -2.685 1.00 0.00 N ATOM 580 CA ARG A 40 3.352 -0.725 -3.565 1.00 0.00 C ATOM 581 C ARG A 40 4.777 -0.606 -3.028 1.00 0.00 C ATOM 582 O ARG A 40 5.533 -1.558 -3.022 1.00 0.00 O ATOM 583 CB ARG A 40 3.299 -0.154 -4.983 1.00 0.00 C ATOM 584 CG ARG A 40 3.537 -1.278 -5.994 1.00 0.00 C ATOM 585 CD ARG A 40 3.841 -0.678 -7.368 1.00 0.00 C ATOM 586 NE ARG A 40 2.849 0.391 -7.671 1.00 0.00 N ATOM 587 CZ ARG A 40 3.075 1.235 -8.641 1.00 0.00 C ATOM 588 NH1 ARG A 40 3.820 0.883 -9.653 1.00 0.00 N ATOM 589 NH2 ARG A 40 2.554 2.431 -8.599 1.00 0.00 N ATOM 0 H ARG A 40 2.879 0.689 -2.039 1.00 0.00 H new ATOM 0 HA ARG A 40 3.052 -1.773 -3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.330 0.312 -5.163 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.054 0.623 -5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.367 -1.904 -5.668 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.658 -1.920 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.851 -0.267 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.801 -1.454 -8.133 1.00 0.00 H new ATOM 0 HE ARG A 40 1.993 0.464 -7.121 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.226 -0.052 -9.686 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.996 1.543 -10.411 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.971 2.706 -7.809 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.730 3.091 -9.357 1.00 0.00 H new ATOM 603 N CYS A 41 5.148 0.558 -2.576 1.00 0.00 N ATOM 604 CA CYS A 41 6.521 0.745 -2.038 1.00 0.00 C ATOM 605 C CYS A 41 7.542 0.529 -3.154 1.00 0.00 C ATOM 606 O CYS A 41 7.203 0.144 -4.256 1.00 0.00 O ATOM 607 CB CYS A 41 6.773 -0.268 -0.923 1.00 0.00 C ATOM 608 SG CYS A 41 6.931 0.601 0.656 1.00 0.00 S ATOM 0 H CYS A 41 4.557 1.389 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 41 6.619 1.757 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.953 -0.984 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.680 -0.835 -1.131 1.00 0.00 H new ATOM 613 N GLN A 42 8.791 0.770 -2.875 1.00 0.00 N ATOM 614 CA GLN A 42 9.838 0.575 -3.915 1.00 0.00 C ATOM 615 C GLN A 42 11.018 -0.188 -3.311 1.00 0.00 C ATOM 616 O GLN A 42 12.122 -0.148 -3.816 1.00 0.00 O ATOM 617 CB GLN A 42 10.313 1.937 -4.426 1.00 0.00 C ATOM 618 CG GLN A 42 9.874 2.116 -5.880 1.00 0.00 C ATOM 619 CD GLN A 42 10.584 3.328 -6.483 1.00 0.00 C ATOM 620 OE1 GLN A 42 11.104 3.260 -7.578 1.00 0.00 O ATOM 621 NE2 GLN A 42 10.626 4.445 -5.809 1.00 0.00 N ATOM 0 H GLN A 42 9.133 1.094 -1.970 1.00 0.00 H new ATOM 0 HA GLN A 42 9.424 0.004 -4.746 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.898 2.734 -3.809 1.00 0.00 H new ATOM 0 HB3 GLN A 42 11.398 2.008 -4.351 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.110 1.220 -6.455 1.00 0.00 H new ATOM 0 HG3 GLN A 42 8.794 2.252 -5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.189 4.502 -4.889 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.096 5.261 -6.202 1.00 0.00 H new ATOM 630 N MET A 43 10.786 -0.890 -2.238 1.00 0.00 N ATOM 631 CA MET A 43 11.887 -1.666 -1.597 1.00 0.00 C ATOM 632 C MET A 43 13.115 -0.771 -1.417 1.00 0.00 C ATOM 633 O MET A 43 13.878 -0.556 -2.339 1.00 0.00 O ATOM 634 CB MET A 43 12.250 -2.858 -2.482 1.00 0.00 C ATOM 635 CG MET A 43 12.872 -3.963 -1.626 1.00 0.00 C ATOM 636 SD MET A 43 14.193 -4.778 -2.557 1.00 0.00 S ATOM 637 CE MET A 43 13.350 -4.821 -4.158 1.00 0.00 C ATOM 0 H MET A 43 9.880 -0.961 -1.775 1.00 0.00 H new ATOM 0 HA MET A 43 11.556 -2.022 -0.621 1.00 0.00 H new ATOM 0 HB2 MET A 43 11.360 -3.233 -2.987 1.00 0.00 H new ATOM 0 HB3 MET A 43 12.950 -2.548 -3.258 1.00 0.00 H new ATOM 0 HG2 MET A 43 13.270 -3.542 -0.703 1.00 0.00 H new ATOM 0 HG3 MET A 43 12.111 -4.690 -1.343 1.00 0.00 H new ATOM 0 HE1 MET A 43 13.776 -5.614 -4.772 1.00 0.00 H new ATOM 0 HE2 MET A 43 12.288 -5.011 -4.005 1.00 0.00 H new ATOM 0 HE3 MET A 43 13.478 -3.863 -4.662 1.00 0.00 H new ATOM 647 N PHE A 44 13.316 -0.253 -0.236 1.00 0.00 N ATOM 648 CA PHE A 44 14.497 0.623 0.003 1.00 0.00 C ATOM 649 C PHE A 44 15.767 -0.096 -0.460 1.00 0.00 C ATOM 650 O PHE A 44 16.053 -1.155 0.076 1.00 0.00 O ATOM 651 CB PHE A 44 14.606 0.938 1.496 1.00 0.00 C ATOM 652 CG PHE A 44 15.618 2.039 1.703 1.00 0.00 C ATOM 653 CD1 PHE A 44 15.332 3.340 1.275 1.00 0.00 C ATOM 654 CD2 PHE A 44 16.843 1.758 2.322 1.00 0.00 C ATOM 655 CE1 PHE A 44 16.271 4.362 1.465 1.00 0.00 C ATOM 656 CE2 PHE A 44 17.781 2.779 2.512 1.00 0.00 C ATOM 657 CZ PHE A 44 17.495 4.081 2.084 1.00 0.00 C ATOM 658 OXT PHE A 44 16.431 0.425 -1.339 1.00 0.00 O ATOM 0 H PHE A 44 12.713 -0.399 0.574 1.00 0.00 H new ATOM 0 HA PHE A 44 14.379 1.551 -0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 44 13.635 1.243 1.886 1.00 0.00 H new ATOM 0 HB3 PHE A 44 14.905 0.046 2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 44 14.387 3.556 0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 44 17.063 0.754 2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.051 5.366 1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 44 18.726 2.563 2.989 1.00 0.00 H new ATOM 0 HZ PHE A 44 18.219 4.869 2.231 1.00 0.00 H new TER 668 PHE A 44